CID 170619181

C22H17BF3N5O4 — CID 170619181

IUPAC—
SMILES[B]C(O)(c1ccc(C#N)cn1)n1[nH]c(NC(=O)Cc2ccc(C3(C(F)(F)F)CC3)cc2)c(O)c1=O
InChIInChI=1S/C22H17BF3N5O4/c23-21(35,15-6-3-13(10-27)11-28-15)31-19(34)17(33)18(30-31)29-16(32)9-12-1-4-14(5-2-12)20(7-8-20)22(24,25)26/h1-6,11,30,33,35H,7-9H2,(H,29,32)
InChIKeyRXTYLHYXTSYQPH-UHFFFAOYSA-N
MW483.22 g/mol
LogP1.74
Rot. Bonds6

About CID 170619181

CID 170619181 (PubChem CID 170619181) has the molecular formula C22H17BF3N5O4 and a molecular weight of 483.22 g/mol.

Molecular Properties

Compound NameCID 170619181
PubChem CID170619181
Molecular FormulaC22H17BF3N5O4
Molecular Weight483.22 g/mol
Exact Mass483.13
IUPAC Name—
SMILES[B]C(O)(c1ccc(C#N)cn1)n1[nH]c(NC(=O)Cc2ccc(C3(C(F)(F)F)CC3)cc2)c(O)c1=O
InChIInChI=1S/C22H17BF3N5O4/c23-21(35,15-6-3-13(10-27)11-28-15)31-19(34)17(33)18(30-31)29-16(32)9-12-1-4-14(5-2-12)20(7-8-20)22(24,25)26/h1-6,11,30,33,35H,7-9H2,(H,29,32)
InChIKeyRXTYLHYXTSYQPH-UHFFFAOYSA-N
XLogP1.74
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170619181?
The IUPAC name of CID 170619181 (CID 170619181) is not available.
What is the SMILES notation for CID 170619181?
The canonical SMILES for CID 170619181 is [B]C(O)(c1ccc(C#N)cn1)n1[nH]c(NC(=O)Cc2ccc(C3(C(F)(F)F)CC3)cc2)c(O)c1=O.
What is the InChIKey of CID 170619181?
The InChIKey is RXTYLHYXTSYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BF3N5O4/c23-21(35,15-6-3-13(10-27)11-28-15)31-19(34)17(33)18(30-31)29-16(32)9-12-1-4-14(5-2-12)20(7-8-20)22(24,25)26/h1-6,11,30,33,35H,7-9H2,(H,29,32).
What are the key properties of CID 170619181?
CID 170619181 has a molecular weight of 483.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170619181 is sourced from PubChem (CID 170619181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).